2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide

C28H23Cl2FN4O2S — CID 134179939

About 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide

2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide (PubChem CID 134179939) has the molecular formula C28H23Cl2FN4O2S and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide
• PubChem CID: 134179939
• Molecular Formula: C28H23Cl2FN4O2S
• Molecular Weight: 569.49 g/mol
• Exact Mass: 568.09
• IUPAC Name: 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide
• SMILES: O=C(Cc1ccc(SNC2CC2)cc1)Nc1cc(Cl)c(C2(c3noc(-c4ccc(F)cc4)n3)CC2)c(Cl)c1
• InChI: InChI=1S/C28H23Cl2FN4O2S/c29-22-14-20(32-24(36)13-16-1-9-21(10-2-16)38-35-19-7-8-19)15-23(30)25(22)28(11-12-28)27-33-26(37-34-27)17-3-5-18(31)6-4-17/h1-6,9-10,14-15,19,35H,7-8,11-13H2,(H,32,36)
• InChIKey: FNNZKVWQMGOJRN-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide?

The IUPAC name of 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide (CID 134179939) is 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide?

The canonical SMILES for 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide is O=C(Cc1ccc(SNC2CC2)cc1)Nc1cc(Cl)c(C2(c3noc(-c4ccc(F)cc4)n3)CC2)c(Cl)c1.

What is the InChIKey of 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide?

The InChIKey is FNNZKVWQMGOJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O2S/c29-22-14-20(32-24(36)13-16-1-9-21(10-2-16)38-35-19-7-8-19)15-23(30)25(22)28(11-12-28)27-33-26(37-34-27)17-3-5-18(31)6-4-17/h1-6,9-10,14-15,19,35H,7-8,11-13H2,(H,32,36).

What are the key properties of 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide?

2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide has a molecular weight of 569.49 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(cyclopropylamino)sulfanylphenyl]-N-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 134179939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).